[CP2K-user] the MD simulation of confined water and graphene

[Matt W]

That's what I'd expect to see from a short simulation. Try running a 
classical version in your favourite software. You'll need 10s of ps minimum 
to get sensible statistics on the water density.

On Thursday, April 22, 2021 at 2:25:12 PM UTC+1 egbertchang wrote:

> Dear All
>
> I am trying to Run the simultion of graphene and confined water with 
> CP2K7.1,  however I found the bulk water density is very unstable?  Can 
> anyone look at this input file and tell me the reason? [image: Graph2.jpg]
>
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